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[ CAS No. 178876-86-3 ] {[proInfo.proName]}

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Chemical Structure| 178876-86-3
Chemical Structure| 178876-86-3
Structure of 178876-86-3 * Storage: {[proInfo.prStorage]}

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Quality Control of [ 178876-86-3 ]

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Product Details of [ 178876-86-3 ]

CAS No. :178876-86-3 MDL No. :MFCD16036911
Formula : C7H6BrNO3 Boiling Point : -
Linear Structure Formula :- InChI Key :OZVOYEXCBCAMNC-UHFFFAOYSA-N
M.W : 232.03 Pubchem ID :10657177
Synonyms :

Calculated chemistry of [ 178876-86-3 ]      Expand+

Physicochemical Properties

Num. heavy atoms : 12
Num. arom. heavy atoms : 6
Fraction Csp3 : 0.14
Num. rotatable bonds : 2
Num. H-bond acceptors : 3.0
Num. H-bond donors : 1.0
Molar Refractivity : 46.04
TPSA : 59.16 ?2

Pharmacokinetics

GI absorption : High
BBB permeant : Yes
P-gp substrate : No
CYP1A2 inhibitor : No
CYP2C19 inhibitor : No
CYP2C9 inhibitor : No
CYP2D6 inhibitor : No
CYP3A4 inhibitor : No
Log Kp (skin permeation) : -6.88 cm/s

Lipophilicity

Log Po/w (iLOGP) : 1.79
Log Po/w (XLOGP3) : 1.17
Log Po/w (WLOGP) : 0.92
Log Po/w (MLOGP) : 0.96
Log Po/w (SILICOS-IT) : 2.03
Consensus Log Po/w : 1.38

Druglikeness

Lipinski : 0.0
Ghose : None
Veber : 0.0
Egan : 0.0
Muegge : 0.0
Bioavailability Score : 0.55

Water Solubility

Log S (ESOL) : -2.25
Solubility : 1.29 mg/ml ; 0.00558 mol/l
Class : Soluble
Log S (Ali) : -2.01
Solubility : 2.28 mg/ml ; 0.00982 mol/l
Class : Soluble
Log S (SILICOS-IT) : -2.87
Solubility : 0.314 mg/ml ; 0.00136 mol/l
Class : Soluble

Medicinal Chemistry

PAINS : 0.0 alert
Brenk : 0.0 alert
Leadlikeness : 1.0
Synthetic accessibility : 1.95

Safety of [ 178876-86-3 ]

Signal Word:Warning Class:N/A
Precautionary Statements:P261-P305+P351+P338 UN#:N/A
Hazard Statements:H302-H315-H319-H335 Packing Group:N/A
GHS Pictogram:

Application In Synthesis of [ 178876-86-3 ]

* All experimental methods are cited from the reference, please refer to the original source for details. We do not guarantee the accuracy of the content in the reference.

  • Downstream synthetic route of [ 178876-86-3 ]

[ 178876-86-3 ] Synthesis Path-Downstream   1~10

  • 1
  • [ 358-23-6 ]
  • [ 178876-86-3 ]
  • [ 178876-87-4 ]
  • 2
  • [ 178876-82-9 ]
  • [ 178876-86-3 ]
  • 3
  • [ 1824-81-3 ]
  • [ 178876-86-3 ]
  • 4
  • [ 5327-33-3 ]
  • [ 178876-86-3 ]
  • 5
  • [ 36052-26-3 ]
  • [ 178876-86-3 ]
  • 6
  • [ 26893-72-1 ]
  • [ 178876-86-3 ]
  • 7
  • [ 178876-86-3 ]
  • 5,6-Divinyl-pyridine-2-carboxylic acid methyl ester [ No CAS ]
  • 8
  • [ 178876-86-3 ]
  • 6-Trifluoromethanesulfonyloxy-5-vinyl-pyridine-2-carboxylic acid methyl ester [ No CAS ]
  • 9
  • [ 23152-99-0 ]
  • [ 178876-86-3 ]
  • N-hydroxy-2-[4-(1-methylethyl)phenyl]furo[2,3-b]pyridine-6-carboxamide [ No CAS ]
  • 10
  • [ 23152-99-0 ]
  • [ 178876-86-3 ]
  • C18H17NO3 [ No CAS ]
YieldReaction ConditionsOperation in experiment
44% With bis-triphenylphosphine-palladium(II) chloride; copper(l) iodide; triethylamine; In tetrahydrofuran; at 100.0℃; for 0.25h;Inert atmosphere; Microwave irradiation; Pd(PPh3)2C12 (30 mg, 0.0424 mmol) was added to a nitrogen flushed mixture of methyl 5- bromo-6-oxo- 1 ,6-dihydropyridine-2-carboxylate (98.4 mg, 0.424 mmo 1), 4- isopropylphenylacetylene (92 mg, 0.636 mmol), Cul (16.1 mg, 0.0848 mmol) and Et3N (600 jil) in THF (1.5 ml) and the mixture was heated at 100 C in microwave reactor for 15 mm. Solvent evaporated and residue purified by flash chromatography using 20-33% EtOAc aseluent. Yield: 55.5 mg (44%); beige solid.
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